All DFT and many-body calculations are performed with the projector augmented wave code GPAW [1]} using plane wave basis sets and PAW potentials version 0.9.2. The workflow is managed using the Python based Atomic Simulation Environment (ASE)[2]}. We have developed a library of robust and numerically accurate (convergence verified) ASE-GPAW scripts to perform the various tasks of the workflow, and to create the database afterwards. The library is freely available, under a GPL license.
